N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]aniline

C22H26N4O4 — CID 150025116

IUPACN-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]aniline
SMILESNCCOCCOCCNc1cccc(-c2cc(-c3ccc4c(c3)OCO4)[nH]n2)c1
InChIInChI=1S/C22H26N4O4/c23-6-8-27-10-11-28-9-7-24-18-3-1-2-16(12-18)19-14-20(26-25-19)17-4-5-21-22(13-17)30-15-29-21/h1-5,12-14,24H,6-11,15,23H2,(H,25,26)
InChIKeyDGBNJCHIZFGLLW-UHFFFAOYSA-N
MW410.47 g/mol
LogP2.88
Rot. Bonds11

About N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]aniline

N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]aniline (PubChem CID 150025116) has the molecular formula C22H26N4O4 and a molecular weight of 410.47 g/mol. Its IUPAC name is N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]aniline.

Molecular Properties

Compound NameN-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]aniline
PubChem CID150025116
Molecular FormulaC22H26N4O4
Molecular Weight410.47 g/mol
Exact Mass410.20
IUPAC NameN-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]aniline
SMILESNCCOCCOCCNc1cccc(-c2cc(-c3ccc4c(c3)OCO4)[nH]n2)c1
InChIInChI=1S/C22H26N4O4/c23-6-8-27-10-11-28-9-7-24-18-3-1-2-16(12-18)19-14-20(26-25-19)17-4-5-21-22(13-17)30-15-29-21/h1-5,12-14,24H,6-11,15,23H2,(H,25,26)
InChIKeyDGBNJCHIZFGLLW-UHFFFAOYSA-N
XLogP2.88
TPSA103.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-(1,3-benzodioxol-5-yl)-3-(3-fluorophenyl)-1H-pyrazole
CID 58527204
3-[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]benzoic acid
CID 141357487
6-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-N-(1,3-benzodioxol-5-ylmethyl)-2-N,2-N-dibenzyl-1,3,5-triazine-2,4,6-triamine
CID 23984670
4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-(2-pyridin-2-ylethyl)-1,3,5-triazine-2,4,6-triamine
CID 23758435
5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-amine
CID 19616634
3-(1,3-benzodioxol-5-yl)-1H-pyrazole-5-carbohydrazide
CID 853504
2-[2-[2-(1,3-benzodioxol-5-yloxy)ethoxy]ethoxy]ethanamine
CID 82353580
3-(1,3-benzodioxol-5-yl)-5-(2-methylbutan-2-yl)-1H-pyrazole
CID 145145385
N-(1,3-benzodioxol-5-ylmethyl)-4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]benzamide
CID 46091589
2-(2-aminoethoxy)ethanol;1-(1,3-benzodioxol-5-yl)-N-[3-(4-sulfanylphenyl)phenyl]cyclopropane-1-carboxamide;molecular hydrogen;dihydrate
CID 157477856
3-(1,3-benzodioxol-5-yl)-1-(2-fluoroethyl)-5-(3-methylphenyl)pyrazole;5-(1,3-benzodioxol-5-yl)-1-(2-fluoroethyl)-3-(3-methylphenyl)pyrazole;bis(5-(1,3-benzodioxol-5-yl)-3-(3-methylphenyl)-1H-pyrazole);bis([2-(hydroxymethyl)-4-[3-(3-methylphenyl)-1H-pyrazol-5-yl]phenyl]methanol);bis(4-[3-(3-methylphenyl)-1H-pyrazol-5-yl]aniline);bis(4-[3-(3-methylphenyl)-1H-pyrazol-5-yl]benzene-1,2-diol)
CID 160932758
methyl 3-(1,3-benzodioxol-5-yl)benzoate
CID 50888522

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]aniline?
The IUPAC name of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]aniline (CID 150025116) is N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]aniline.
What is the SMILES notation for N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]aniline?
The canonical SMILES for N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]aniline is NCCOCCOCCNc1cccc(-c2cc(-c3ccc4c(c3)OCO4)[nH]n2)c1.
What is the InChIKey of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]aniline?
The InChIKey is DGBNJCHIZFGLLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4/c23-6-8-27-10-11-28-9-7-24-18-3-1-2-16(12-18)19-14-20(26-25-19)17-4-5-21-22(13-17)30-15-29-21/h1-5,12-14,24H,6-11,15,23H2,(H,25,26).
What are the key properties of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]aniline?
N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]aniline has a molecular weight of 410.47 g/mol, XLogP of 2.88, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]aniline is sourced from PubChem (CID 150025116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).